methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate

C17H31IO3Si — CID 71480886

IUPACmethyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
SMILESC=C(I)/C=C(/C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC
InChIInChI=1S/C17H31IO3Si/c1-12(11-13(2)18)14(17(6,7)15(19)20-8)21-22(9,10)16(3,4)5/h11,14H,2H2,1,3-10H3/b12-11-/t14-/m1/s1
InChIKeyBEJXWRFJAWBFOG-XMXAVACDSA-N
MW438.42 g/mol
LogP5.47
Rot. Bonds6

About methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate

methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate (PubChem CID 71480886) has the molecular formula C17H31IO3Si and a molecular weight of 438.42 g/mol. Its IUPAC name is methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
PubChem CID71480886
Molecular FormulaC17H31IO3Si
Molecular Weight438.42 g/mol
Exact Mass438.11
IUPAC Namemethyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
SMILESC=C(I)/C=C(/C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC
InChIInChI=1S/C17H31IO3Si/c1-12(11-13(2)18)14(17(6,7)15(19)20-8)21-22(9,10)16(3,4)5/h11,14H,2H2,1,3-10H3/b12-11-/t14-/m1/s1
InChIKeyBEJXWRFJAWBFOG-XMXAVACDSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
The IUPAC name of methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate (CID 71480886) is methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate.
What is the SMILES notation for methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
The canonical SMILES for methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate is C=C(I)/C=C(/C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
The InChIKey is BEJXWRFJAWBFOG-XMXAVACDSA-N. The full InChI is InChI=1S/C17H31IO3Si/c1-12(11-13(2)18)14(17(6,7)15(19)20-8)21-22(9,10)16(3,4)5/h11,14H,2H2,1,3-10H3/b12-11-/t14-/m1/s1.
What are the key properties of methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate?
methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate has a molecular weight of 438.42 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate is sourced from PubChem (CID 71480886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).